ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

C20H19N3O5S2 — CID 16851689

IUPACethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19N3O5S2/c1-3-28-19(25)12-22-16-11-14(23(26)27)6-9-17(16)30-20(22)21-18(24)10-13-4-7-15(29-2)8-5-13/h4-9,11H,3,10,12H2,1-2H3/b21-20-
InChIKeySQLWRUCWDQTSKN-MRCUWXFGSA-N
MW445.52 g/mol
LogP3.57
Rot. Bonds7

About ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851689) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851689
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Nameethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19N3O5S2/c1-3-28-19(25)12-22-16-11-14(23(26)27)6-9-17(16)30-20(22)21-18(24)10-13-4-7-15(29-2)8-5-13/h4-9,11H,3,10,12H2,1-2H3/b21-20-
InChIKeySQLWRUCWDQTSKN-MRCUWXFGSA-N
XLogP3.57
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-fluoro-2-[2-(4-nitrophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940453
ethyl 2-[2-[2-(5-chlorothiophen-2-yl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851700
ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525125
ethyl 2-[5-nitro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 16851631
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
methyl 2-[2-[2-(3,4-dimethylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851532
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 16850940
ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525062
ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851582
ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593
ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554
2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851689) is ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is SQLWRUCWDQTSKN-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-3-28-19(25)12-22-16-11-14(23(26)27)6-9-17(16)30-20(22)21-18(24)10-13-4-7-15(29-2)8-5-13/h4-9,11H,3,10,12H2,1-2H3/b21-20-.
What are the key properties of ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 445.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).